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[ CAS No. 88-51-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 88-51-7
Chemical Structure| 88-51-7
Structure of 88-51-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88-51-7 ]

CAS No. :88-51-7 MDL No. :MFCD00035771
Formula : C7H8ClNO3S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 221.66 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 88-51-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.68
TPSA : 88.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.52
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.78 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.22 mg/ml ; 0.000993 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.882 mg/ml ; 0.00398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 88-51-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 88-51-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 88-51-7 ]
  • Downstream synthetic route of [ 88-51-7 ]

[ 88-51-7 ] Synthesis Path-Upstream   1~3

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  • [ 88-51-7 ]
  • [ 95-74-9 ]
Reference: [1] Journal of Chemical Crystallography, 2013, vol. 43, # 12, p. 655 - 663
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  • [ 95-74-9 ]
  • [ 88-51-7 ]
YieldReaction ConditionsOperation in experiment
99.1% With sulfuric acid In 1,2-dichloro-benzene at 240℃; for 8 h; Autoclave To 141.6 g (1.00 ) of 2-chloro-4-amino-toluene with 1,2-dichlorobenzene in 2,000 [0163] Dosage for 4 In the L stainless steel reactor Flask, 101.0 g of sulfuric acid (1.03 ) for 30 minutes. [0165] the reactor and raising the temperature of the external temperature and the reaction was performed at reflux for 240 8 hours. The reaction can be generated during the reflux reaction Dean-separated and the organic components were using Stark trap. [0167] into a discrete compound of the stainless steel of 4 L dryer, maintaining the temperature more than 200 Hg vacuum at 150 While, and dried for 8 hours, to give a final 2-chloro-4-amino toluene-5-sulfonic acid in 219.7 g. 2-chloro-4-amino-2-chloro-4-amino toluene-5-sulfonic acid in toluene yields according to the standard of was 99.1percent.
99.2% With sulfuric acid In 1,2-dichloro-benzene at 240℃; for 8.5 h; Dean-Stark 141.6 g (1.00 mol) of 2-chloro-4-aminotoluene and 2,000 ml of 1,2-dichlorobenzene were placed in a glass material reactor having a capacity of 4 L,After stirring, 100.1 g (1.00 mol) of sulfuric acid was added over 30 minutes.Then, the temperature outside the reactor was raised, and the reflux reaction was carried out at 240 DEG C for 8 hours. The reaction water generated at this time was separated from organic components using a Dean-Stark trap.The reaction was filtered through a 2 L fluid filter and the filtrate was washed with 100 mL of 1,2-dichlorobenzene. The washed filtrate is collected in a 4 L glass reactor for reuse after distillation in a subsequent reaction, and 2-chloro-4-aminotoluene-5-sulfonic acid in a wet cake state is put into a 4 L stainless steel material drier or a glass vacuum drier, And dried at 130 to 160 DEG C for 7 hours while maintaining a vacuum of 200 mmHg or more to obtain 219.7 g of 2-chloro-4-aminotoluene-5-sulfonic acid. The yield of 2-chloro-4-aminotoluene-5-sulfonic acid according to the criteria of 2-chloro-4-aminotoluene was 99.2percent. As a result of HPLC analysis, the content of residual 2-chloro-4-aminotoluene was 0.10percent by weight, no other organic impurities were detected, and the purity according to the diazotization titration was 97.8percent. The appearance of the resulting 2-chloro-4-aminotoluene-5-sulfonic acid was in the form of a white powder, and an aqueous ammonia solution having a concentration of 2-chloro-4-aminotoluene-5-sulfonic acid of 1.3percent was prepared and analyzed by ultraviolet spectroscopy The absorbance was measured at a wavelength of 400 nm and the result was 0.041. To confirm the residue (insoluble matter and tar) when the product was dissolved, 2-chloro-4-aminotoluene prepared in an aqueous alkali solution (pH 9, aqueous ammonia solution) -5-sulfonic acid was dissolved and filtered. As a result,The weight percentage of insoluble matter was found to be 0.051 (insoluble,percent).
Reference: [1] Patent: KR2015/104064, 2015, A, . Location in patent: Paragraph 0161-0165
[2] Patent: KR2016/92961, 2016, A, . Location in patent: Paragraph 0151-0159
[3] Patent: DE175378, , ,
[4] Patent: DE175378, , ,
  • 3
  • [ 110-01-0 ]
  • [ 7664-93-9 ]
  • [ 95-74-9 ]
  • [ 88-51-7 ]
Reference: [1] Patent: US4447368, 1984, A,
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